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(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4118e45d-0290-4176-881c-3d58f02d62d2
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
InChI Key IXIJOMXDATTWCP-VMPREFPWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8474 84.74%
Caco-2 + 0.6452 64.52%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9415 94.15%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.9499 94.99%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8481 84.81%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.6103 61.03%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9426 94.26%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis + 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9151 91.51%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8046 80.46%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.7499 74.99%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding + 0.6426 64.26%
Glucocorticoid receptor binding + 0.8498 84.98%
Aromatase binding + 0.5943 59.43%
PPAR gamma + 0.6260 62.60%
Honey bee toxicity - 0.7534 75.34%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.7947 79.47%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 95.68% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.82% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.81% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.74% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.26% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.36% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.57% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.55% 85.14%
CHEMBL2535 P11166 Glucose transporter 87.60% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.93% 82.38%
CHEMBL2581 P07339 Cathepsin D 86.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.54% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.85% 90.00%
CHEMBL261 P00915 Carbonic anhydrase I 84.44% 96.76%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.60% 100.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.45% 82.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.41% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.31% 92.94%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.87% 80.78%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.78% 95.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.65% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.25% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.41% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.99% 91.79%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.84% 99.15%
CHEMBL3820 P35557 Hexokinase type IV 80.49% 91.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.48% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Thalictrum flavum
Thalictrum minus
Thalictrum minus subsp. thunbergii

Cross-Links

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PubChem 12443375
LOTUS LTS0068415
wikiData Q105122192